NP-MRD: Showing NP-Card for Chetracin B (NP0010807)

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Record Information

Version

2.0

Created at

2021-01-05 20:38:37 UTC

Updated at

2021-07-15 17:07:08 UTC

NP-MRD ID

NP0010807

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chetracin B

Provided By

NPAtlas

Description

(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]Octadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0¹,¹².0³,¹¹.0⁴,⁹]Nonadeca-4,6,8-triene-13,18-dione belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Chetracin B is found in Oidiodendron and Oidiodendron truncatum. Based on a literature review very few articles have been published on (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]Octadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0¹,¹².0³,¹¹.0⁴,⁹]Nonadeca-4,6,8-triene-13,18-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121343D          

 77 86  0  0  0  0            999 V2000
   -5.4634    2.1600   -2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492    1.2213   -1.5747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229    0.4760   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    0.5193   -3.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -0.3453   -1.1717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3749   -2.0573   -1.3059 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209   -1.9703   -1.3706 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2642   -0.4244   -0.1441 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1880    1.0368   -0.2126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9270    2.2211    0.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0761    2.5192   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    0.7556    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6318   -0.2204    0.8373 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.3101    0.2445   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5450    1.3382   -0.7745 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2572    2.3275   -0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995    0.8415    1.5773 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    0.8177    2.1174 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    1.2495    0.4953 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0808    2.5236    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    3.6472    0.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    2.5053   -0.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    3.6705   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    1.1774    0.4793 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3044   -0.2306   -1.4717 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.2145   -5.1710   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -2.8501   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2491   -3.6680    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -2.7174   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -0.5572   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5993    1.5054   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781    0.3882   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048    2.3468    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598    4.1729   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
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  9 12  1  0  0  0  0
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 23 22  1  6  0  0  0
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 29 30  2  0  0  0  0
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 23 48  1  0  0  0  0
 48 49  1  0  0  0  0
  9  2  1  0  0  0  0
 23 15  1  0  0  0  0
 32 24  1  0  0  0  0
 41 33  1  0  0  0  0
 14  5  1  0  0  0  0
 22 17  1  0  0  0  0
 46 24  1  0  0  0  0
 48  5  1  0  0  0  0
 30 25  1  0  0  0  0
 44 36  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
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 10 53  1  0  0  0  0
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M  END

     RDKit          3D

 77 86  0  0  0  0  0  0  0  0999 V2000
   -5.4634    2.1600   -2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492    1.2213   -1.5747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229    0.4760   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    0.5193   -3.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -0.3453   -1.1717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3749   -2.0573   -1.3059 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209   -1.9703   -1.3706 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2642   -0.4244   -0.1441 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1880    1.0368   -0.2126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9270    2.2211    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0761    2.5192   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    0.7556    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007    1.0950    1.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    0.1065    0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -0.2204    0.8373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8350   -1.3495    1.6918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -2.5275    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -3.8730    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -4.8342    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3343   -3.0815   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8082   -0.5683   -1.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2572    2.3275   -0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995    0.8415    1.5773 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    0.8177    2.1174 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    1.2495    0.4953 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0808    2.5236    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    3.6472    0.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1285    3.6705   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    1.1774    0.4793 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3123    2.1101   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1928   -1.3178    2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -4.2001    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -5.8866    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -5.1710   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -2.8501   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -0.0975    3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6904   -3.4141    4.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -3.6680    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -2.7174   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -0.5572   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5993    1.5054   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781    0.3882   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048    2.3468    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598    4.1729   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102    3.3748   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093    4.3955   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    1.2894    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    2.5974   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194   -1.0042   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    1.6531   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 23 22  1  6
 23 24  1  0
 24 25  1  1
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  6
 37 38  1  0
 36 39  1  0
 39 40  1  0
 41 40  1  1
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 41 46  1  0
 46 47  1  0
 23 48  1  0
 48 49  1  0
  9  2  1  0
 23 15  1  0
 32 24  1  0
 41 33  1  0
 14  5  1  0
 22 17  1  0
 46 24  1  0
 48  5  1  0
 30 25  1  0
 44 36  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 15 56  1  1
 16 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 31 66  1  0
 32 67  1  6
 37 68  1  0
 37 69  1  0
 38 70  1  0
 45 71  1  0
 45 72  1  0
 45 73  1  0
 46 74  1  1
 47 75  1  0
 48 76  1  6
 49 77  1  0
M  END


  Mrv1652307012121343D          

 77 86  0  0  0  0            999 V2000
   -5.4634    2.1600   -2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492    1.2213   -1.5747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229    0.4760   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    0.5193   -3.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -0.3453   -1.1717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3749   -2.0573   -1.3059 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209   -1.9703   -1.3706 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2642   -0.4244   -0.1441 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1880    1.0368   -0.2126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9270    2.2211    0.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0761    2.5192   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    0.7556    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007    1.0950    1.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    0.1065    0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -0.2204    0.8373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8350   -1.3495    1.6918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -2.5275    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -3.8730    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -4.8342    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664   -4.4391   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -3.0815   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -2.1492   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -0.6369   -0.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7159   -0.2707    0.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1514   -1.0217    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -0.8944    2.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -1.7358    3.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -2.7393    3.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -2.8848    1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -2.0290    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -1.9516   -0.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -0.6267   -0.8180 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9396    0.2366   -0.4497 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3101    0.2445   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082   -0.5683   -1.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939    1.2625   -0.2106 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5450    1.3382   -0.7745 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2572    2.3275   -0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995    0.8415    1.5773 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    0.8177    2.1174 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    1.2495    0.4953 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0808    2.5236    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    3.6472    0.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    2.5053   -0.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    3.6705   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    1.1774    0.4793 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3123    2.1101   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044   -0.2306   -1.4717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0908    0.9756   -2.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674    3.1652   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065    1.8143   -2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9965    2.2650   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2909    3.1231    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2623    1.9938    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3028    3.4897   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    0.7026    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -1.3178    2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -4.2001    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -5.8866    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -5.1710   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -2.8501   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -0.0975    3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111   -1.5703    4.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904   -3.4141    4.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -3.6680    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -2.7174   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -0.5572   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5993    1.5054   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781    0.3882   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048    2.3468    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598    4.1729   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102    3.3748   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093    4.3955   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    1.2894    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    2.5974   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194   -1.0042   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    1.6531   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 23 48  1  0  0  0  0
 48 49  1  0  0  0  0
  9  2  1  0  0  0  0
 23 15  1  0  0  0  0
 32 24  1  0  0  0  0
 41 33  1  0  0  0  0
 14  5  1  0  0  0  0
 22 17  1  0  0  0  0
 46 24  1  0  0  0  0
 48  5  1  0  0  0  0
 30 25  1  0  0  0  0
 44 36  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 15 56  1  1  0  0  0
 16 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  6  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 38 70  1  0  0  0  0
 45 71  1  0  0  0  0
 45 72  1  0  0  0  0
 45 73  1  0  0  0  0
 46 74  1  1  0  0  0
 47 75  1  0  0  0  0
 48 76  1  6  0  0  0
 49 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010807

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]12SS[C@]3(N(C1=O)[C@@]1([H])N([H])C4=C([H])C([H])=C([H])C([H])=C4[C@]1([C@]3([H])O[H])[C@@]13C4=C([H])C([H])=C([H])C([H])=C4N([H])[C@]1([H])N1C(=O)[C@@]4(SSS[C@]1(C(=O)N4C([H])([H])[H])[C@@]3([H])O[H])C([H])([H])O[H])C(=O)N2C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H28N6O8S5/c1-33-23(43)29-17(39)27(13-7-3-5-9-15(13)31-19(27)35(29)21(41)25(33,11-37)45-47-29)28-14-8-4-6-10-16(14)32-20(28)36-22(42)26(12-38)34(2)24(44)30(36,18(28)40)48-49-46-26/h3-10,17-20,31-32,37-40H,11-12H2,1-2H3/t17-,18-,19+,20+,25-,26-,27+,28+,29-,30-/m0/s1

> <INCHI_KEY>
VZRUFALRKCRSRR-LRESJZTJSA-N

> <FORMULA>
C30H28N6O8S5

> <MOLECULAR_WEIGHT>
760.89

> <EXACT_MASS>
760.057217756

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
70.95752164308604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0^{1,12}.0^{3,11}.0^{4,9}]nonadeca-4,6,8-triene-13,18-dione

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.4790976850000004

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.312009986814882

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.776783577863196

> <JCHEM_PKA_STRONGEST_BASIC>
2.2190858356072294

> <JCHEM_POLAR_SURFACE_AREA>
186.22

> <JCHEM_REFRACTIVITY>
185.55460000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0^{1,12}.0^{3,11}.0^{4,9}]nonadeca-4,6,8-triene-13,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 86  0  0  0  0  0  0  0  0999 V2000
   -5.4634    2.1600   -2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492    1.2213   -1.5747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229    0.4760   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    0.5193   -3.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -0.3453   -1.1717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3749   -2.0573   -1.3059 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209   -1.9703   -1.3706 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2642   -0.4244   -0.1441 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1880    1.0368   -0.2126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9270    2.2211    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0761    2.5192   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    0.7556    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007    1.0950    1.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    0.1065    0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -0.2204    0.8373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8350   -1.3495    1.6918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -2.5275    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -3.8730    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -4.8342    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664   -4.4391   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -3.0815   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -2.1492   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -0.6369   -0.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7159   -0.2707    0.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1514   -1.0217    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -0.8944    2.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -1.7358    3.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -2.7393    3.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -2.8848    1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -2.0290    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -1.9516   -0.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -0.6267   -0.8180 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9396    0.2366   -0.4497 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3101    0.2445   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082   -0.5683   -1.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939    1.2625   -0.2106 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5450    1.3382   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2572    2.3275   -0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995    0.8415    1.5773 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    0.8177    2.1174 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    1.2495    0.4953 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0808    2.5236    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    3.6472    0.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    2.5053   -0.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    3.6705   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    1.1774    0.4793 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3123    2.1101   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044   -0.2306   -1.4717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0908    0.9756   -2.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674    3.1652   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065    1.8143   -2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9965    2.2650   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2909    3.1231    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2623    1.9938    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3028    3.4897   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    0.7026    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -1.3178    2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -4.2001    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -5.8866    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -5.1710   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -2.8501   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -0.0975    3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111   -1.5703    4.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904   -3.4141    4.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -3.6680    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -2.7174   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -0.5572   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5993    1.5054   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781    0.3882   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048    2.3468    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598    4.1729   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102    3.3748   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093    4.3955   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    1.2894    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    2.5974   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194   -1.0042   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    1.6531   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 23 22  1  6
 23 24  1  0
 24 25  1  1
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  6
 37 38  1  0
 36 39  1  0
 39 40  1  0
 41 40  1  1
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 41 46  1  0
 46 47  1  0
 23 48  1  0
 48 49  1  0
  9  2  1  0
 23 15  1  0
 32 24  1  0
 41 33  1  0
 14  5  1  0
 22 17  1  0
 46 24  1  0
 48  5  1  0
 30 25  1  0
 44 36  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 15 56  1  1
 16 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 31 66  1  0
 32 67  1  6
 37 68  1  0
 37 69  1  0
 38 70  1  0
 45 71  1  0
 45 72  1  0
 45 73  1  0
 46 74  1  1
 47 75  1  0
 48 76  1  6
 49 77  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.463   2.160  -2.410  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.749   1.221  -1.575  0.00  0.00           N+0
HETATM    3  C   UNK     0      -3.623   0.476  -2.067  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.329   0.519  -3.288  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.796  -0.345  -1.172  0.00  0.00           C+0
HETATM    6  S   UNK     0      -3.375  -2.057  -1.306  0.00  0.00           S+0
HETATM    7  S   UNK     0      -5.521  -1.970  -1.371  0.00  0.00           S+0
HETATM    8  S   UNK     0      -6.264  -0.424  -0.144  0.00  0.00           S+0
HETATM    9  C   UNK     0      -5.188   1.037  -0.213  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.927   2.221   0.348  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.076   2.519  -0.380  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.035   0.756   0.697  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.101   1.095   1.904  0.00  0.00           O+0
HETATM   14  N   UNK     0      -2.880   0.107   0.181  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.632  -0.220   0.837  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.835  -1.349   1.692  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.454  -2.527   0.954  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.685  -3.873   1.203  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.236  -4.834   0.307  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.566  -4.439  -0.819  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.334  -3.082  -1.069  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.780  -2.149  -0.179  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.648  -0.637  -0.229  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.716  -0.271   0.105  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.151  -1.022   1.355  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.854  -0.894   2.695  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.394  -1.736   3.654  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.256  -2.739   3.297  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.569  -2.885   1.965  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.019  -2.029   0.997  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.188  -1.952  -0.405  0.00  0.00           N+0
HETATM   32  C   UNK     0       1.805  -0.627  -0.818  0.00  0.00           C+0
HETATM   33  N   UNK     0       2.940   0.237  -0.450  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.310   0.245  -0.817  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.808  -0.568  -1.630  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.194   1.262  -0.211  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.545   1.338  -0.775  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.257   2.328  -0.068  0.00  0.00           O+0
HETATM   39  S   UNK     0       5.300   0.842   1.577  0.00  0.00           S+0
HETATM   40  S   UNK     0       3.203   0.818   2.117  0.00  0.00           S+0
HETATM   41  C   UNK     0       2.439   1.250   0.495  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.081   2.524   0.114  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.517   3.647   0.124  0.00  0.00           O+0
HETATM   44  N   UNK     0       4.442   2.505  -0.300  0.00  0.00           N+0
HETATM   45  C   UNK     0       5.128   3.671  -0.810  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.981   1.177   0.479  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.312   2.110  -0.239  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.304  -0.231  -1.472  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.091   0.976  -2.025  0.00  0.00           O+0
HETATM   50  H   UNK     0      -5.467   3.165  -1.938  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.506   1.814  -2.528  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.997   2.265  -3.413  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.291   3.123   0.425  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.262   1.994   1.380  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.303   3.490  -0.334  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.321   0.703   1.363  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.193  -1.318   2.668  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.211  -4.200   2.086  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.439  -5.887   0.543  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.215  -5.171  -1.519  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.194  -2.850  -2.002  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.187  -0.098   3.015  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.111  -1.570   4.679  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.690  -3.414   4.056  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.249  -3.668   1.641  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.528  -2.717  -1.006  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.583  -0.557  -1.891  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.599   1.505  -1.846  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.078   0.388  -0.559  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.005   2.347   0.881  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.760   4.173  -0.055  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.810   3.375  -1.640  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.409   4.396  -1.273  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.628   1.289   1.553  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.778   2.597  -0.933  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.119  -1.004  -2.285  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.805   1.653  -1.930  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3    9                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14   48                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12    2                                             
CONECT   10    9   11   53   54                                             
CONECT   11   10   55                                                       
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15    5                                                  
CONECT   15   14   16   23   56                                             
CONECT   16   15   17   57                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   58                                                  
CONECT   19   18   20   59                                                  
CONECT   20   19   21   60                                                  
CONECT   21   20   22   61                                                  
CONECT   22   21   23   17                                                  
CONECT   23   22   24   48   15                                             
CONECT   24   23   25   32   46                                             
CONECT   25   24   26   30                                                  
CONECT   26   25   27   62                                                  
CONECT   27   26   28   63                                                  
CONECT   28   27   29   64                                                  
CONECT   29   28   30   65                                                  
CONECT   30   29   31   25                                                  
CONECT   31   30   32   66                                                  
CONECT   32   31   33   24   67                                             
CONECT   33   32   34   41                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   39   44                                             
CONECT   37   36   38   68   69                                             
CONECT   38   37   70                                                       
CONECT   39   36   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46   33                                             
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   36                                                  
CONECT   45   44   71   72   73                                             
CONECT   46   41   47   24   74                                             
CONECT   47   46   75                                                       
CONECT   48   23   49    5   76                                             
CONECT   49   48   77                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   37                                                            
CONECT   69   37                                                            
CONECT   70   38                                                            
CONECT   71   45                                                            
CONECT   72   45                                                            
CONECT   73   45                                                            
CONECT   74   46                                                            
CONECT   75   47                                                            
CONECT   76   48                                                            
CONECT   77   49                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  172    0
END

RDKit          3D

77 86  0  0  0  0  0  0  0  0999 V2000
   -5.4634    2.1600   -2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492    1.2213   -1.5747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229    0.4760   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    0.5193   -3.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -0.3453   -1.1717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3749   -2.0573   -1.3059 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209   -1.9703   -1.3706 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2642   -0.4244   -0.1441 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1880    1.0368   -0.2126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9270    2.2211    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0761    2.5192   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    0.7556    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007    1.0950    1.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    0.1065    0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -0.2204    0.8373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8350   -1.3495    1.6918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -2.5275    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -3.8730    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -4.8342    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664   -4.4391   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -3.0815   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -2.1492   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -0.6369   -0.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7159   -0.2707    0.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1514   -1.0217    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -0.8944    2.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -1.7358    3.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -2.7393    3.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -2.8848    1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -2.0290    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -1.9516   -0.4049 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -0.6267   -0.8180 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9396    0.2366   -0.4497 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3101    0.2445   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082   -0.5683   -1.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939    1.2625   -0.2106 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5450    1.3382   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2572    2.3275   -0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995    0.8415    1.5773 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    0.8177    2.1174 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    1.2495    0.4953 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0808    2.5236    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    3.6472    0.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    2.5053   -0.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    3.6705   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    1.1774    0.4793 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3123    2.1101   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044   -0.2306   -1.4717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0908    0.9756   -2.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674    3.1652   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065    1.8143   -2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9965    2.2650   -3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2909    3.1231    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2623    1.9938    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3028    3.4897   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    0.7026    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -1.3178    2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -4.2001    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -5.8866    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -5.1710   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -2.8501   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -0.0975    3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111   -1.5703    4.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904   -3.4141    4.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -3.6680    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -2.7174   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -0.5572   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5993    1.5054   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781    0.3882   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048    2.3468    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598    4.1729   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102    3.3748   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093    4.3955   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    1.2894    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    2.5974   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194   -1.0042   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    1.6531   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  0
  5  6  1  1
  6  7  1  0
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 48 49  1  0
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 49 77  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₂₈N₆O₈S₅

Average Mass

760.8900 Da

Monoisotopic Mass

760.05722 Da

IUPAC Name

(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0^{1,12}.0^{3,11}.0^{4,9}]nonadeca-4,6,8-triene-13,18-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CN1C(=O)[C@]23SS[C@@]1(CO)C(=O)N2[C@H]1NC2=CC=CC=C2[C@]1([C@@H]3O)[C@]12[C@H](O)[C@]34SSS[C@](CO)(N(C)C3=O)C(=O)N4[C@H]1NC1=CC=CC=C21

InChI Identifier

InChI=1S/C30H28N6O8S5/c1-33-23(43)29-17(39)27(13-7-3-5-9-15(13)31-19(27)35(29)21(41)25(33,11-37)45-47-29)28-14-8-4-6-10-16(14)32-20(28)36-22(42)26(12-38)34(2)24(44)30(36,18(28)40)48-49-46-26/h3-10,17-20,31-32,37-40H,11-12H2,1-2H3/t17-,18-,19+,20+,25-,26-,27+,28+,29-,30-/m0/s1

InChI Key

VZRUFALRKCRSRR-LRESJZTJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Oidiodendron	NPAtlas	22583079
Oidiodendron truncatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alpha-amino acid or derivatives
Epipolythiodioxopiperazine
Indole
Dihydroindole
Thiodioxopiperazine
Dioxopiperazine
2,5-dioxopiperazine
N-alkylpiperazine
N-methylpiperazine
Secondary aliphatic/aromatic amine
Benzenoid
Dithiazinane
Piperazine
1,4-diazinane
Tertiary carboxylic acid amide
Organic trisulfide
Pyrrolidine
Pyrrole
Carboxamide group
Secondary alcohol
Amino acid or derivatives
Lactam
Tertiary amine
Organic disulfide
Azacycle
Secondary amine
Carboxylic acid derivative
Organic oxygen compound
Alcohol
Primary alcohol
Amine
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.85	ALOGPS
logP	1.48	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.78	ChemAxon
pKa (Strongest Basic)	2.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	185.55 m³·mol⁻¹	ChemAxon
Polarizability	70.96 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA015579

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438148

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59051615

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chetracin B (NP0010807)

MOL for NP0010807 (Chetracin B)

3D MOL for NP0010807 (Chetracin B)

3D SDF for NP0010807 (Chetracin B)

3D-SDF for NP0010807 (Chetracin B)

PDB for NP0010807 (Chetracin B)

3D PDB for NP0010807 (Chetracin B)

SMILES for NP0010807 (Chetracin B)

INCHI for NP0010807 (Chetracin B)

Structure for NP0010807 (Chetracin B)

3D Structure for NP0010807 (Chetracin B)